LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -70.0842 0) to (70.08 70.0842 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81892 5.81892 4.2107 Created 1110 atoms create_atoms CPU = 0.000427008 secs 1110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.81892 5.81892 4.2107 Created 1110 atoms create_atoms CPU = 0.000272989 secs 1110 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2192 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.065 | 6.065 | 6.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8147.1553 0 -8147.1553 56.284949 310 0 -8161.3158 0 -8161.3158 -2046.5068 Loop time of 8.45036 on 1 procs for 310 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8147.15534267 -8161.31583358 -8161.31583358 Force two-norm initial, final = 17.2257 1.82821e-05 Force max component initial, final = 3.16471 2.52976e-06 Final line search alpha, max atom move = 1 2.52976e-06 Iterations, force evaluations = 310 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3444 | 8.3444 | 8.3444 | 0.0 | 98.75 Neigh | 0.024357 | 0.024357 | 0.024357 | 0.0 | 0.29 Comm | 0.052388 | 0.052388 | 0.052388 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02921 | | | 0.35 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377180 ave 377180 max 377180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377180 Ave neighs/atom = 172.071 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.576 | 9.576 | 9.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310 0 -8161.3158 0 -8161.3158 -2046.5068 41361.745 1310 0 -8161.4182 0 -8161.4182 -368.22338 41182.355 Loop time of 26.8737 on 1 procs for 1000 steps with 2192 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8161.31583358 -8161.41820438 -8161.41820446 Force two-norm initial, final = 66.4953 0.0244257 Force max component initial, final = 47.3891 0.0211771 Final line search alpha, max atom move = 0.0247249 0.000523601 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.204 | 26.204 | 26.204 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15221 | 0.15221 | 0.15221 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5175 | | | 1.93 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377384 ave 377384 max 377384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377384 Ave neighs/atom = 172.164 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.339 | 9.339 | 9.339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8161.4182 0 -8161.4182 -368.22338 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14847 ave 14847 max 14847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378312 ave 378312 max 378312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378312 Ave neighs/atom = 172.588 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.339 | 9.339 | 9.339 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -8161.4182 -8161.4182 69.923574 140.16846 4.2018182 -368.22338 -368.22338 -0.8220427 -1104.2089 0.36085289 2.7360156 1430.1211 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14847 ave 14847 max 14847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189156 ave 189156 max 189156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378312 ave 378312 max 378312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378312 Ave neighs/atom = 172.588 Neighbor list builds = 0 Dangerous builds = 0 2192 -8161.41820445603 eV 2.73601555323014 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35